N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 733855
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c12nc(cn1CCS2)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H17N3O2S/c20-15(12-7-11-3-1-2-4-14(11)21-10-12)17-8-13-9-19-5-6-22-16(19)18-13/h1-4,9,12H,5-8,10H2,(H,17,20)
• InChIKey: DPNYFNKNGWUFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.704014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8457651
• LogD (pH = 7.4): 1.8872675
• Log P: 1.887825
• 摩尔折射率: 85.6449 cm^3
• 极化性: 33.046005 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3